{"id":62,"date":"2012-05-30T19:35:52","date_gmt":"2012-05-31T01:35:52","guid":{"rendered":""},"modified":"2012-09-12T16:33:28","modified_gmt":"2012-09-12T07:33:28","slug":"\u30a8\u30b9\u30c8\u30ed\u30b2\u30f3\u53d7\u5bb9\u4f53\u3068\u30ea\u30ac\u30f3\u30c9\u306esupermolecule-ifie","status":"publish","type":"post","link":"https:\/\/www.cenav.org\/kdb\/?p=62","title":{"rendered":"\u30a8\u30b9\u30c8\u30ed\u30b2\u30f3\u53d7\u5bb9\u4f53\u3068\u30ea\u30ac\u30f3\u30c9\u306esupermolecule-IFIE"},"content":{"rendered":"<h3 id=\"kdb_body\">\u6982\u8981<\/h3>\n<p>\u30d5\u30e9\u30b0\u30e1\u30f3\u30c8\u5206\u5b50\u8ecc\u9053\u6cd5\u3092\u7528\u3044\u3066\u30bf\u30f3\u30d1\u30af\u8cea\uff0d\u30ea\u30ac\u30f3\u30c9\u8907\u5408\u4f53\u306e\u96fb\u5b50\u72b6\u614b\u8a08\u7b97\u3092\u884c\u3046\u3068\u3068\u3082\u306b\u3001\u30d5\u30e9\u30b0\u30e1\u30f3\u30c8\u9593\u76f8\u4e92\u4f5c\u7528\u30a8\u30cd\u30eb\u30ae\u30fc\u89e3\u6790\u306b\u3088\u308a\u3001\u30ea\u30ac\u30f3\u30c9 \u3068\u5404\u30a2\u30df\u30ce\u9178\u6b8b\u57fa\u3068\u306e\u76f8\u4e92\u4f5c\u7528\u3092\u5b9a\u91cf\u7684\u306b\u8a55\u4fa1\u3059\u308b\u3002 \u3055\u3089\u306b\u3001\u30a2\u30dd\u72b6\u614b\u306e\u30bf\u30f3\u30d1\u30af\u8cea\u3068\u30ea\u30ac\u30f3\u30c9\u5358\u4f53\u306b\u3064\u3044\u3066\u3082\u96fb\u5b50\u72b6\u614b\u8a08\u7b97\u3092\u884c\u3044\u3001\u7d50\u5408\u30a8\u30cd\u30eb\u30ae\u30fc\u3092\u8a55\u4fa1\u3059\u308b\u3068\u3068\u3082\u306b\u3001\u96fb\u5b50\u7de9\u548c\u306e\u52b9\u679c\u3092\u30d5\u30e9\u30b0\u30e1\u30f3\u30c8\u6210\u5206\u306b\u5206\u89e3 \u3057\u3001\u96fb\u5b50\u7de9\u548c\u3092\u542b\u3093\u3060supermolecule IFIE\u89e3\u6790\u3092\u884c\u3046\u3002<\/p>\n<h3 id=\"kdb_field_related_modules\">\u95a2\u9023\u30e2\u30b8\u30e5\u30fc\u30eb<\/h3>\n<p>BioStation Viewer (Ver. 14.00)<\/p>\n<h3 id=\"kdb_field_sim_model\">\u89e3\u6790\u30e2\u30c7\u30eb<\/h3>\n<p>\u30a8\u30b9\u30c8\u30ed\u30b2\u30f3\u53d7\u5bb9\u4f53\uff08ER\uff09\u306817&beta;-\u30a8\u30b9\u30c8\u30e9\u30b8\u30aa\u30fc\u30eb\u306e\u8907\u5408\u4f53<br \/>\n\tPDB ID: 1ERE<br \/>\n\t\u539f\u5b50\u65703946\u3001\u6b8b\u57fa\u6570241\u3001\u30d5\u30e9\u30b0\u30e1\u30f3\u30c8\u6570243<br \/>\n\tFMO2-MP2\/6-31G*<\/p>\n<h3 id=\"kdb_field_calc_condition\">\u8a08\u7b97\u6761\u4ef6<\/h3>\n<p>\u30fbFMO2-MP2\/6-31G, FMO2-MP2\/6-31G*<br \/>\n\t\u30fb\u30a8\u30cd\u30eb\u30ae\u30fc\u4e00\u70b9\u8a08\u7b97<br \/>\n\t\u30fb\u771f\u7a7a\u4e2d<br \/>\n\t\u30fb\u30d5\u30e9\u30b0\u30e1\u30f3\u30c8\u5206\u5272\uff1a\u4e3b\u9396\u5358\u4f4d\u3001\u30ea\u30ac\u30f3\u30c9\u5206\u5272\u306a\u3057<br \/>\n\t\u30fbesp-aoc=0.0, esp-ptc=2.0, dimer-es=2.0<\/p>\n<h3 id=\"kdb_field_exe_env\">\u5b9f\u884c\u74b0\u5883<\/h3>\n<p>FOCUS\u30b9\u30d1\u30b3\u30f3 8Nodes (96VPUs)<\/p>\n<p>MPI<\/p>\n<p>&nbsp;<\/p>\n<p>CPU:<\/p>\n<p>GPU:<\/p>\n<p>Memory:<\/p>\n<p>HDD:<\/p>\n<h3 id=\"kdb_field_description_simu_case\">\u8a73\u7d30\u8aac\u660e<\/h3>\n<p>\n\t\u5f93\u6765\u7528\u3044\u3089\u308c\u3066\u304d\u305f\u3001\u901a\u5e38\u306eIFIE\u7dcf\u548c\u304b\u3089\u5f97\u3089\u308c\u308b\u53d7\u5bb9\u4f53\uff0d\u30ea\u30ac\u30f3\u30c9\u9593\u306e\u7d50\u5408\u30a8\u30cd\u30eb\u30ae\u30fc\u306f\u3001\u8907\u5408\u4f53\u306e\u5358\u4e00\u69cb\u9020\u306b\u5bfe\u3057\u3066\u5f97\u3089\u308c\u308b\u76f8\u4e92\u4f5c\u7528\u3067\u3042\u308a\u3001 \u8907\u5408\u4f53\u5f62\u6210\u306b\u3088\u308a\u751f\u3058\u308b\u96fb\u5b50\u7de9\u548c\u306e\u52b9\u679c\u304c\u8003\u616e\u3055\u308c\u3066\u3044\u306a\u304b\u3063\u305f\u3002\u305d\u308c\u306b\u5bfe\u3057\u3066supermolecule IFIE\u3067\u306f\u3001\u53d7\u5bb9\u4f53\u304a\u3088\u3073\u30ea\u30ac\u30f3\u30c9\u306e\u5358\u72ec\u69cb\u9020\u306e\u8a08\u7b97\u3082\u884c\u3044\u3001\u8907\u5408\u4f53\u69cb\u9020\u3068\u306e\u5dee\u5206\u3092\u3068\u308b\u3053\u3068\u3067\u96fb\u5b50\u7de9\u548c\u306e\u5f71\u97ff\u3092\u8a55\u4fa1\u3067\u304d\u308b\u3002\u3053\u3053\u3067\u306f\u3001ER\u306e\u5b9f\u7528\u7cfb\u306b\u304a\u3044 \u3066supermolecule IFIE\u306e\u5b9f\u8a3c\u4f8b\u984c\u3092\u793a\u3059\u3002<\/p>\n<p>&nbsp;<\/p>\n<p><img alt=\"\" src=\"\/kdb\/out\/i62_1.png\" \/><\/p>\n<p>IFIE\u3068supermolecule IFIE\u306e\u5dee\u3092\u3068\u308a\uff08&Delta;IFIE\uff09\u3001\u5dee\u306e\u5927\u304d\u3044\u3082\u306e\u3060\u3051\u53d6\u308a\u51fa\u3059\u3068\u3001ER-\u30ea\u30ac\u30f3\u30c9\u7d50\u5408\u306b\u304a\u3044\u3066\u3001\u6c34\u7d20\u7d50\u5408\u30cd\u30c3\u30c8\u30ef\u30fc\u30af\u69cb\u9020\u3092\u5f62\u6210\u3059\u308b\u30a2\u30df\u30ce\u9178\u6b8b\u57fa\u3068\u306e\u9593 \u306e&Delta;IFIE\u304c\u5927\u304d\u3044\u3053\u3068\u304c\u308f\u304b\u3063\u305f\u3002\u30d5\u30a1\u30fc\u30de\u30b3\u30d5\u30a9\u30a2\u3067\u4e3b\u306a\u96fb\u5b50\u7de9\u548c\u304c\u8d77\u3053\u3063\u3066\u3044\u308b\u3053\u3068\u304c\u660e\u3089\u304b\u3068\u306a\u3063\u305f\u3002<\/p>\n<p><img alt=\"\" src=\"\/kdb\/out\/i62_2.png\" \/><\/p>\n<p>&nbsp;<\/p>\n<p><img alt=\"\" src=\"\/kdb\/out\/i62_3.png\" \/><\/p>\n<p>&nbsp;<\/p>\n<p>&nbsp;<\/p>\n<p>&nbsp;<\/p>\n<h3 id=\"kdb_field_charac_keyword\">\u7279\u5fb4\u691c\u7d22\u30ad\u30fc\u30ef\u30fc\u30c9<\/h3>\n<p>\u30d5\u30e9\u30b0\u30e1\u30f3\u30c8\u5206\u5b50\u8ecc\u9053\u6cd5<br \/>\n\u30d5\u30e9\u30b0\u30e1\u30f3\u30c8\u9593\u76f8\u4e92\u4f5c\u7528\u30a8\u30cd\u30eb\u30ae\u30fc<br \/>\n\u30a8\u30b9\u30c8\u30ed\u30b2\u30f3\u53d7\u5bb9\u4f53<br \/>\n\u7d50\u5408\u30a8\u30cd\u30eb\u30ae\u30fc<\/p>\n","protected":false},"excerpt":{"rendered":"<p>\u6982\u8981 \u30d5\u30e9\u30b0\u30e1\u30f3\u30c8\u5206\u5b50\u8ecc\u9053\u6cd5\u3092\u7528\u3044\u3066\u30bf\u30f3\u30d1\u30af\u8cea\uff0d\u30ea\u30ac\u30f3\u30c9\u8907\u5408\u4f53\u306e\u96fb\u5b50\u72b6\u614b\u8a08\u7b97\u3092\u884c\u3046\u3068\u3068\u3082\u306b\u3001\u30d5\u30e9\u30b0\u30e1\u30f3\u30c8\u9593\u76f8\u4e92\u4f5c\u7528\u30a8\u30cd\u30eb\u30ae\u30fc\u89e3\u6790\u306b\u3088\u308a\u3001\u30ea\u30ac\u30f3\u30c9 \u3068\u5404\u30a2\u30df\u30ce\u9178\u6b8b\u57fa\u3068\u306e\u76f8\u4e92\u4f5c\u7528\u3092\u5b9a\u91cf\u7684\u306b\u8a55\u4fa1\u3059\u308b\u3002 \u3055\u3089\u306b\u3001\u30a2\u30dd\u72b6\u614b\u306e\u30bf\u30f3\u30d1 [<a title=\"\u4f1a\u54e1\u767b\u9332\u304c\u5fc5\u8981\u3067\u3059\" href=\"https:\/\/www.cenav.org\/kdb\/?p=62\">\u5168\u6587\u3092\u8aad\u3080<\/a>]<\/p>\n","protected":false},"author":54,"featured_media":0,"comment_status":"closed","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":[],"categories":[103,54],"tags":[133,108],"_links":{"self":[{"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/posts\/62"}],"collection":[{"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/users\/54"}],"replies":[{"embeddable":true,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=62"}],"version-history":[{"count":0,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/posts\/62\/revisions"}],"wp:attachment":[{"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=62"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=62"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=62"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}